Information card for entry 7159786

Structure parameters

• Formula: C22 H16 N6 O4
• Calculated formula: C22 H16 N6 O4
• SMILES: O.O.O=C1Nc2ccccc2[C@@]21[C@]1(c3c(NC1=O)cccc3)C(C(=C2C#N)N)(C#N)C#N.O.O.O=C1Nc2ccccc2[C@]21[C@@]1(c3c(NC1=O)cccc3)C(C(=C2C#N)N)(C#N)C#N
• Title of publication: Base controlled rongalite-mediated reductive aldol/cyclization and dimerization of isatylidene malononitriles/cyanoacetates
• Authors of publication: Chaudhari, Suryakant S.; Nichinde, Chandrakant B.; Patil, Baliram R.; Girase, Amardipsing S.; Rama Krishna, Gamidi; Kinage, Anil K.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 8
• Pages of publication: 1727 - 1732
• a: 17.0247 ± 0.0018 Å
• b: 8.9614 ± 0.0011 Å
• c: 13.2287 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2018.2 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No